Hi, I also have a problem to relax a system of Al and H20, the system does not finish it crashes. I have attached the output file. Please advise me further
Kind regards N. Malaza On Thu, Jul 16, 2015 at 3:32 PM, Junning Li <[email protected]> wrote: > Dear All, > I met a problem of convergence in NEB calculation. The calculation > ended in a quite beginning time saying one of the images didn't converged. > The input and output files are attached. > > The tail of the output file is follow: > > --------------------------------------------------------------------------------- > > > cpu = 0 tcpu = 5281.3 self-consistency for image 2 > > WARNING : scf convergence NOT achieved on image 2 > > cleaning-up extrapolation files > > > NEB : 1h31m CPU 1h40m WALL > > > This run was terminated on: 9:35: 9 9Jul2015 > > > =------------------------------------------------------------------------------= > JOB DONE. > > =------------------------------------------------------------------------------ > > My input file content is following: > > -------------------------------------------------------------------------------- > BEGIN > BEGIN_PATH_INPUT > &PATH > restart_mode = 'from_scratch' > string_method = 'neb', > nstep_path = 100, > ds = 2.D0, > opt_scheme = "broyden", > num_of_images = 5, > k_max = 0.3D0, > k_min = 0.2D0, > CI_scheme = "no-CI", > path_thr = 0.1D0, > / > END_PATH_INPUT > BEGIN_ENGINE_INPUT > &CONTROL > prefix = c2c2_c2c1+h > outdir = "./bin", > pseudo_dir = "/public/pseudos_qe", > max_seconds=172500 > / > &SYSTEM > ibrav = 0, > nat = 54, > ntyp = 4, > ecutwfc = 34 , > ecutrho = 340 , > occupations='smearing', smearing='mp', degauss=0.012 > input_dft = 'rvv10' > / > &ELECTRONS > mixing_mode = 'local-TF' > conv_thr = 1.0e-8 > mixing_beta = 0.7 > / > ATOMIC_SPECIES > Al 26.9815385 Al.pbe-n-van.UPF > Ni 58.6934 Ni.pbe-nd-rrkjus.UPF > H 1.00794 H.pbe-rrkjus.UPF > C 12.01115 C.pbe-rrkjus.UPF > BEGIN_POSITIONS > FIRST_IMAGE > ATOMIC_POSITIONS (angstrom) > Ni 6.321923530 3.649964250 4.935268420 0 0 0 > Ni 5.057538830 1.459985700 4.935268420 0 0 0 > Ni 3.793154120 3.649964250 4.935268420 0 0 0 > Ni 8.850692943 8.029921354 4.935268420 0 0 0 > Ni 7.586308243 5.839942804 4.935268420 0 0 0 > Ni 6.321923533 8.029921354 4.935268420 0 0 0 > Ni 11.379462356 3.649964250 4.935268420 0 0 0 > Ni 10.115077656 1.459985700 4.935268420 0 0 0 > Ni 8.850692946 3.649964250 4.935268420 0 0 0 > Ni 13.908231769 8.029921354 4.935268420 0 0 0 > Ni 12.643847069 5.839942804 4.935268420 0 0 0 > Ni 11.379462359 8.029921354 4.935268420 0 0 0 > Al 2.528769410 1.459985700 4.935268420 0 0 0 > Al 5.057538823 5.839942804 4.935268420 0 0 0 > Al 7.586308236 1.459985700 4.935268420 0 0 0 > Al 10.115077649 5.839942804 4.935268420 0 0 0 > Ni 1.276650472 0.746368013 8.979629393 > Ni -0.002291088 -1.442656781 8.995866513 > Ni -1.259856605 0.736080799 8.998058871 > Ni 3.800810766 2.200134027 6.955597149 > Ni 2.534692369 0.002785525 6.953019276 > Ni 1.262476016 2.201313447 6.954326877 > Ni 3.803040035 5.130781830 8.994425962 > Ni 2.538537151 2.932664491 8.978717542 > Ni 1.289845023 5.133477916 8.989765743 > Ni 6.324449755 6.568505941 6.982750055 > Ni 5.069162565 4.391717813 6.986081303 > Ni 3.789359903 6.580437255 6.972983638 > Ni 6.338110139 0.743714992 8.996188401 > Ni 5.083382614 -1.433503622 8.989914170 > Ni 3.801977887 0.747812786 8.979837699 > Ni 8.845233170 2.201885794 6.984006850 > Ni 7.589046261 0.000090173 6.974341609 > Ni 6.333330120 2.201281155 6.986505066 > Ni 8.895551399 5.148342272 9.190547319 > Ni 7.605817863 2.946065757 9.068710708 > Ni 6.343129087 5.128926385 9.068635484 > Ni 11.379677820 6.575782661 6.971323507 > Ni 10.090059085 4.391481888 6.998090700 > Ni 8.845127236 6.551379943 6.995711235 > Al 0.002320760 0.007045198 6.964486579 > Al 5.046632203 2.922942946 9.009133107 > Al 2.529105218 4.388348103 6.960234433 > Al 7.590243426 7.348434345 8.996514660 > Al 5.061457932 0.004475084 6.960318692 > Al 10.149414659 2.913932758 9.003530078 > Al 7.588149137 4.387211040 7.010532167 > Al 12.654789109 7.315230658 9.060272159 > C 8.735489639 5.099531693 11.226741059 > C 7.558051610 4.401411922 10.828538185 > H 9.576186850 4.535967955 11.629599855 > H 7.522429705 3.315126659 11.061522538 > H 8.650115069 6.117361652 11.605965160 > H 6.585410438 4.903223939 11.037275912 > LAST_IMAGE > ATOMIC_POSITIONS (angstrom) > Ni 6.321923530 3.649964250 4.935268420 0 0 0 > Ni 5.057538830 1.459985700 4.935268420 0 0 0 > Ni 3.793154120 3.649964250 4.935268420 0 0 0 > Ni 8.850692943 8.029921354 4.935268420 0 0 0 > Ni 7.586308243 5.839942804 4.935268420 0 0 0 > Ni 6.321923533 8.029921354 4.935268420 0 0 0 > Ni 11.379462356 3.649964250 4.935268420 0 0 0 > Ni 10.115077656 1.459985700 4.935268420 0 0 0 > Ni 8.850692946 3.649964250 4.935268420 0 0 0 > Ni 13.908231769 8.029921354 4.935268420 0 0 0 > Ni 12.643847069 5.839942804 4.935268420 0 0 0 > Ni 11.379462359 8.029921354 4.935268420 0 0 0 > Al 2.528769410 1.459985700 4.935268420 0 0 0 > Al 5.057538823 5.839942804 4.935268420 0 0 0 > Al 7.586308236 1.459985700 4.935268420 0 0 0 > Al 10.115077649 5.839942804 4.935268420 0 0 0 > Ni 1.299613009 0.729343045 8.973487915 > Ni 0.042668222 -1.452697892 9.059161275 > Ni -1.232650972 0.706248526 8.978690508 > Ni 3.812974437 2.192486692 6.953612905 > Ni 2.542724553 -0.010559521 6.950733527 > Ni 1.275507917 2.189712931 6.951636103 > Ni 3.820900456 5.099898326 9.058473844 > Ni 2.557198249 2.917250364 8.972465164 > Ni 1.316645879 5.124564186 8.982242065 > Ni 6.333569310 6.553362185 6.985340606 > Ni 5.078145565 4.385350833 6.983065534 > Ni 3.811917842 6.570835194 6.984263869 > Ni 6.354414187 0.711714841 8.985700898 > Ni 5.107814169 -1.449465084 8.986433005 > Ni 3.818146748 0.729274423 8.974413246 > Ni 8.858789513 2.195831982 6.980052694 > Ni 7.604036801 -0.006441142 6.965245164 > Ni 6.350206415 2.203465853 6.993611172 > Ni 8.939204281 5.117902129 9.156754383 > Ni 7.630863065 2.894283540 9.070598880 > Ni 6.362667263 5.077489353 9.152021645 > Ni 11.400107012 6.573322376 6.965931016 > Ni 10.115723983 4.381974040 6.988613199 > Ni 8.863393932 6.545055799 6.995022670 > Al 0.014861479 -0.007284328 6.964627335 > Al 5.055933008 2.894730127 9.017744116 > Al 2.547972470 4.385872199 6.964403329 > Al 7.622477374 7.324693248 8.994399271 > Al 5.074783390 -0.001377500 6.957157418 > Al 10.172489367 2.902321932 9.000433335 > Al 7.605654322 4.385264463 7.008060741 > Al 12.679159749 7.298749906 9.065850421 > C 8.460275075 5.118978297 11.273983617 > C 7.582419702 4.370181702 10.481717082 > H 9.172673172 4.618371293 11.933150506 > H 7.537463847 3.264364222 10.813841070 > H 8.266622009 6.160322624 11.522100564 > H 5.084198241 5.850468857 9.929703951 > END_POSITIONS > K_POINTS {automatic} > 3 3 1 0 0 0 > CELL_PARAMETERS angstrom > 10.115077652 0.000000000 0.000000000 > 5.057538826 8.759914208 0.000000000 > 0.000000000 0.000000000 25.000000000 > END_ENGINE_INPUT > END > ------------------------------------------------------------------------- > > I will be grateful if someone help me to go through the problem. > > Best regard, > > Johnny Li > Department of Physics, > Wuhan University, > Hubei, > China > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
Al_H2O_relax.scf.out
Description: Binary data
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